1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C18H23ClN4O4 — CID 124611830

About 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 124611830) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• PubChem CID: 124611830
• Molecular Formula: C18H23ClN4O4
• Molecular Weight: 394.86 g/mol
• Exact Mass: 394.14
• IUPAC Name: 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• SMILES: COc1cc(-c2noc(CCC(=O)N3CC[C@H](CN)C3)n2)cc(Cl)c1OC
• InChI: InChI=1S/C18H23ClN4O4/c1-25-14-8-12(7-13(19)17(14)26-2)18-21-15(27-22-18)3-4-16(24)23-6-5-11(9-20)10-23/h7-8,11H,3-6,9-10,20H2,1-2H3/t11-/m1/s1
• InChIKey: XWONNVAKBGFXQS-LLVKDONJSA-N
• XLogP: 2.15
• TPSA: 103.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.86
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The IUPAC name of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 124611830) is 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The canonical SMILES for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is COc1cc(-c2noc(CCC(=O)N3CC[C@H](CN)C3)n2)cc(Cl)c1OC.

What is the InChIKey of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The InChIKey is XWONNVAKBGFXQS-LLVKDONJSA-N. The full InChI is InChI=1S/C18H23ClN4O4/c1-25-14-8-12(7-13(19)17(14)26-2)18-21-15(27-22-18)3-4-16(24)23-6-5-11(9-20)10-23/h7-8,11H,3-6,9-10,20H2,1-2H3/t11-/m1/s1.

What are the key properties of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 394.86 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 124611830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).